nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate

C74H138O4 — CID 71368657

IUPACnonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCc1ccc(CCCCCC)c(CCCCCCCC)c1CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H138O4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-38-40-49-57-67-77-73(75)63-55-47-42-44-52-60-70-66-65-69(59-51-16-12-8-4)71(61-53-45-19-15-11-7-3)72(70)62-54-46-43-48-56-64-74(76)78-68-58-50-41-39-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h65-66H,5-64,67-68H2,1-4H3
InChIKeyCGBNJPUPLHWXBM-UHFFFAOYSA-N
MW1091.91 g/mol
LogP24.87
Rot. Bonds64

About nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate

nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate (PubChem CID 71368657) has the molecular formula C74H138O4 and a molecular weight of 1091.91 g/mol. Its IUPAC name is nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate.

Molecular Properties

Compound Namenonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
PubChem CID71368657
Molecular FormulaC74H138O4
Molecular Weight1091.91 g/mol
Exact Mass1091.06
IUPAC Namenonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCc1ccc(CCCCCC)c(CCCCCCCC)c1CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H138O4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-38-40-49-57-67-77-73(75)63-55-47-42-44-52-60-70-66-65-69(59-51-16-12-8-4)71(61-53-45-19-15-11-7-3)72(70)62-54-46-43-48-56-64-74(76)78-68-58-50-41-39-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h65-66H,5-64,67-68H2,1-4H3
InChIKeyCGBNJPUPLHWXBM-UHFFFAOYSA-N
XLogP24.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.91
LogP ≤ 524.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate with MolForge

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate?
The IUPAC name of nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate (CID 71368657) is nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate.
What is the SMILES notation for nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate?
The canonical SMILES for nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate is CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCc1ccc(CCCCCC)c(CCCCCCCC)c1CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate?
The InChIKey is CGBNJPUPLHWXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H138O4/c1-5-9-13-17-20-22-24-26-28-30-32-34-36-38-40-49-57-67-77-73(75)63-55-47-42-44-52-60-70-66-65-69(59-51-16-12-8-4)71(61-53-45-19-15-11-7-3)72(70)62-54-46-43-48-56-64-74(76)78-68-58-50-41-39-37-35-33-31-29-27-25-23-21-18-14-10-6-2/h65-66H,5-64,67-68H2,1-4H3.
What are the key properties of nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate?
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate has a molecular weight of 1091.91 g/mol, XLogP of 24.87, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate is sourced from PubChem (CID 71368657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).